(3beta,4alpha)-3-(beta-D-Glucopyranosyloxy)-23-oxoolean-12-en-28-oic acid
PubChem CID: 14020482
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| Compound Synonyms | Lucyoside K, 32448-19-4, CHEBI:192018, DTXSID201173258, (3beta,4alpha)-3-(beta-D-Glucopyranosyloxy)-23-oxoolean-12-en-28-oic acid, (3I(2),4I+/-)-3-(I(2)-D-Glucopyranosyloxy)-23-oxoolean-12-en-28-oic acid, 9-ormyl-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCCCCC6C)C=O)))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))CCC6O))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Luffa cylindrica (smooth luffa). Lucyoside K is found in fruits. |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H56O9 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCCCO4)CCC3C2C1 |
| Inchi Key | CJJIRCAOHRWQEM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | Lucyoside K, 9-Formyl-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate, lucyoside k |
| Substituent Name | Triterpene saponin, Polycyclic triterpenoid, Triterpenoid, Oleanane triterpenoid, Steroid, Fatty acyl glycoside of mono- or disaccharide, Fatty acyl glycoside, O-glycosyl compound, Glycosyl compound, Fatty acyl, Oxane, Monosaccharide, Saccharide, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Aldehyde, Alcohol, Aliphatic heteropolycyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CC=O, CO, COC(C)OC |
| Compound Name | (3beta,4alpha)-3-(beta-D-Glucopyranosyloxy)-23-oxoolean-12-en-28-oic acid |
| Kingdom | Organic compounds |
| Exact Mass | 632.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.392 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 632.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C36H56O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,19,21-29,37,39-41H,8-18H2,1-6H3,(H,42,43) |
| Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpene saponins |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Luffa Cylindrica (Plant) Rel Props:Reference:ISBN:9788172362461